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All results from a given calculation for SiH(CH3)3 (trimethylsilane)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-408.447577
Energy at 298.15K-408.457532
HF Energy-408.447577
Nuclear repulsion energy175.108218
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3212 2911 60.29      
2 A1 3147 2853 4.86      
3 A1 2260 2048 204.45      
4 A1 1585 1437 8.12      
5 A1 1412 1280 5.73      
6 A1 934 847 65.57      
7 A1 643 582 2.96      
8 A1 260 235 3.39      
9 A2 3214 2913 0.00      
10 A2 1567 1420 0.00      
11 A2 731 663 0.00      
12 A2 154 140 0.00      
13 E 3216 2915 36.56      
13 E 3216 2915 36.56      
14 E 3208 2908 2.42      
14 E 3208 2908 2.42      
15 E 3146 2851 12.09      
15 E 3146 2851 12.09      
16 E 1579 1431 2.25      
16 E 1579 1431 2.25      
17 E 1569 1422 0.06      
17 E 1569 1422 0.06      
18 E 1405 1273 34.90      
18 E 1405 1273 34.90      
19 E 989 896 182.41      
19 E 989 896 182.41      
20 E 911 825 19.31      
20 E 911 825 19.31      
21 E 738 669 18.96      
21 E 738 669 18.96      
22 E 664 602 12.46      
22 E 664 602 12.46      
23 E 218 197 1.34      
23 E 218 197 1.34      
24 E 175 158 0.00      
24 E 175 158 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 27375.8 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 24813.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/Def2TZVPP
ABC
0.17679 0.17679 0.10410

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.327
H2 0.000 0.000 1.838
C3 0.000 1.548 -0.200
C4 1.341 -0.774 -0.200
C5 -1.341 -0.774 -0.200
H6 0.000 1.562 -1.240
H7 1.353 -0.781 -1.240
H8 -1.353 -0.781 -1.240
H9 -0.852 2.046 0.150
H10 0.852 2.046 0.150
H11 2.198 -0.285 0.150
H12 1.346 -1.761 0.150
H13 -1.346 -1.761 0.150
H14 -2.198 -0.285 0.150

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.51151.63501.63501.63502.21232.21232.21232.22312.22312.22312.22312.22312.2231
H21.51152.55932.55932.55933.45183.45183.45182.78622.78622.78622.78622.78622.7862
C31.63502.55932.68102.68101.03992.88722.88721.04671.04672.88313.58883.58882.8831
C41.63502.55932.68102.68102.88721.03992.88723.58882.88311.04661.04662.88313.5888
C51.63502.55932.68102.68102.88722.88721.03992.88313.58883.58882.88311.04661.0466
H62.21233.45181.03992.88722.88722.70592.70591.69981.69983.18953.84483.84483.1895
H72.21233.45182.88721.03992.88722.70592.70593.84483.18951.69981.69983.18953.8448
H82.21233.45182.88722.88721.03992.70592.70593.18953.84483.84483.18951.69981.6998
H92.22312.78621.04673.58882.88311.69983.84483.18951.70343.83834.39523.83832.6918
H102.22312.78621.04672.88313.58881.69983.18953.84481.70342.69183.83834.39523.8383
H112.22312.78622.88311.04663.58883.18951.69983.84483.83832.69181.70343.83834.3952
H122.22312.78623.58881.04662.88313.84481.69983.18954.39523.83831.70342.69183.8383
H132.22312.78623.58882.88311.04663.84483.18951.69983.83834.39523.83832.69181.7034
H142.22312.78622.88313.58881.04663.18953.84481.69982.69183.83834.39523.83831.7034

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.582 Si1 C3 H9 110.052
Si1 C3 H10 110.052 Si1 C4 H7 109.582
Si1 C4 H11 110.052 Si1 C4 H12 110.052
Si1 C5 H8 109.582 Si1 C5 H13 110.052
Si1 C5 H14 110.052 H2 Si1 C3 108.789
H2 Si1 C4 108.789 H2 Si1 C5 108.789
C3 Si1 C4 110.144 C3 Si1 C5 110.144
C4 Si1 C5 110.144 H6 C3 H9 109.102
H6 C3 H10 109.102 H7 C4 H11 109.102
H7 C4 H12 109.102 H8 C5 H13 109.102
H8 C5 H14 109.102 H9 C3 H10 108.926
H11 C4 H12 108.927 H13 C5 H14 108.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.632      
2 H -0.145      
3 C -0.368      
4 C -0.368      
5 C -0.368      
6 H 0.067      
7 H 0.067      
8 H 0.067      
9 H 0.070      
10 H 0.070      
11 H 0.070      
12 H 0.070      
13 H 0.070      
14 H 0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.533 0.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.059 0.000 0.000
y 0.000 -36.059 0.000
z 0.000 0.000 -36.889
Traceless
 xyz
x 0.415 0.000 0.000
y 0.000 0.415 0.000
z 0.000 0.000 -0.830
Polar
3z2-r2-1.660
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.169 0.000 0.000
y 0.000 9.169 0.000
z 0.000 0.000 8.207


<r2> (average value of r2) Å2
<r2> 138.436
(<r2>)1/2 11.766